[3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate

C12H23NO3 — CID 90910799

IUPAC[3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCCC(CO)C1
InChIInChI=1S/C12H23NO3/c1-12(2,3)13-11(15)16-10-6-4-5-9(7-10)8-14/h9-10,14H,4-8H2,1-3H3,(H,13,15)
InChIKeyXFOROQCRHKVTGW-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.06
Rot. Bonds2

About [3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate

[3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate (PubChem CID 90910799) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is [3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate
PubChem CID90910799
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name[3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCCC(CO)C1
InChIInChI=1S/C12H23NO3/c1-12(2,3)13-11(15)16-10-6-4-5-9(7-10)8-14/h9-10,14H,4-8H2,1-3H3,(H,13,15)
InChIKeyXFOROQCRHKVTGW-UHFFFAOYSA-N
XLogP2.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate?
The IUPAC name of [3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate (CID 90910799) is [3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate?
The canonical SMILES for [3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCCC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate?
The InChIKey is XFOROQCRHKVTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)13-11(15)16-10-6-4-5-9(7-10)8-14/h9-10,14H,4-8H2,1-3H3,(H,13,15).
What are the key properties of [3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate?
[3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate has a molecular weight of 229.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)cyclohexyl] N-tert-butylcarbamate is sourced from PubChem (CID 90910799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).